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Total 986 results found since Jan 2013.

Molecules, Vol. 27, Pages 4118: A Computational Approach Applied to the Study of Potential Allosteric Inhibitors Protease NS2B/NS3 from Dengue Virus
o S. B. Brasil Dengue virus (DENV) is a danger to more than 400 million people in the world, and there is no specific treatment. Thus, there is an urgent need to develop an effective method to combat this pathology. NS2B/NS3 protease is an important biological target due it being necessary for viral replication and the fact that it promotes the spread of the infection. Thus, this study aimed to design DENV NS2B/NS3pro allosteric inhibitors from a matrix compound. The search was conducted using the Swiss Similarity tool. The compounds were subjected to molecular docking calculations, molecular dynamics simulations (MD) ...
Source: Molecules - June 27, 2022 Category: Chemistry Authors: Renato A. da Costa Jo ão A. P. da Rocha Alan S. Pinheiro Andr éia do S. S. da Costa Elaine C. M. da Rocha Rai. C. Silva Arlan da S. Gon çalves Cleydson B. R. Santos Davi do S. B. Brasil Tags: Article Source Type: research

Molecules, Vol. 27, Pages 4091: The Classification of Rice Blast Resistant Seed Based on Ranman Spectroscopy and SVM
i Bo Ma Rice blast is a serious threat to rice yield. Breeding disease-resistant varieties is one of the most economical and effective ways to prevent damage from rice blast. The traditional identification of resistant rice seeds has some shortcoming, such as long possession time, high cost and complex operation. The purpose of this study was to develop an optimal prediction model for determining resistant rice seeds using Ranman spectroscopy. First, the support vector machine (SVM), BP neural network (BP) and probabilistic neural network (PNN) models were initially established on the original spectral data. Second, ...
Source: Molecules - June 25, 2022 Category: Chemistry Authors: Yan He Wei Zhang Yongcai Ma Jinyang Li Bo Ma Tags: Article Source Type: research

Molecules, Vol. 27, Pages 4061: Should We & lsquo;Eat a Rainbow & rsquo;? An Umbrella Review of the Health Effects of Colorful Bioactive Pigments in Fruits and Vegetables
Molecules, Vol. 27, Pages 4061: Should We ‘Eat a Rainbow’? An Umbrella Review of the Health Effects of Colorful Bioactive Pigments in Fruits and Vegetables Molecules doi: 10.3390/molecules27134061 Authors: Michelle Blumfield Hannah Mayr Nienke De Vlieger Kylie Abbott Carlene Starck Flavia Fayet-Moore Skye Marshall Health promotion campaigns have advocated for individuals to ‘eat a rainbow’ of fruits and vegetables (FV). However, the literature has only focused on individual color pigments or individual health outcomes. This umbrella review synthesized the ...
Source: Molecules - June 24, 2022 Category: Chemistry Authors: Michelle Blumfield Hannah Mayr Nienke De Vlieger Kylie Abbott Carlene Starck Flavia Fayet-Moore Skye Marshall Tags: Review Source Type: research

Molecules, Vol. 27, Pages 4020: Design of SARS-CoV-2 Main Protease Inhibitors Using Artificial Intelligence and Molecular Dynamic Simulations
Solov’yov Drug design is a time-consuming and cumbersome process due to the vast search space of drug-like molecules and the difficulty of investigating atomic and electronic interactions. The present paper proposes a computational drug design workflow that combines artificial intelligence (AI) methods, i.e., an evolutionary algorithm and artificial neural network model, and molecular dynamics (MD) simulations to design and evaluate potential drug candidates. For the purpose of illustration, the proposed workflow was applied to design drug candidates against the main protease of severe acute respiratory syndrome cor...
Source: Molecules - June 22, 2022 Category: Chemistry Authors: Lars Elend Luise Jacobsen Tim Cofala Jonas Prellberg Thomas Teusch Oliver Kramer Ilia A. Solov ’yov Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3975: Synthesis, Crystal Structures, Lipophilic Properties and Antimicrobial Activity of 5-Pyridylmethylidene-3-rhodanine-carboxyalkyl Acids Derivatives
aldemar Tejchman The constant increase in the resistance of pathogenic bacteria to the commonly used drugs so far makes it necessary to search for new substances with antibacterial activity. Taking up this challenge, we obtained a series of rhodanine-3-carboxyalkyl acid derivatives containing 2- or 3- or 4-pyridinyl moiety at the C-5 position. These compounds were tested for their antibacterial and antifungal activities. They showed activity against Gram-positive bacteria while they were inactive against Gram-negative bacteria and yeast. In order to explain the relationship between the activity of the compounds and the...
Source: Molecules - June 21, 2022 Category: Chemistry Authors: Ewa Żesławska Robert Zakrzewski Arkadiusz Nowicki Izabela Korona-G łowniak Anton ín Lyčka Agnieszka Kania Krzysztof Kazimierz Zborowski Piotr Suder Agnieszka Sk órska-Stania Waldemar Tejchman Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3920: Different Types of Meatballs Enriched with Wild Thyme/Lemon Balm Aqueous Extract & mdash;Complex Characterization
Molecules, Vol. 27, Pages 3920: Different Types of Meatballs Enriched with Wild Thyme/Lemon Balm Aqueous Extract—Complex Characterization Molecules doi: 10.3390/molecules27123920 Authors: Luiza-Andreea Tănase (Butnariu) Oana-Viorela Nistor Doina-Georgeta Andronoiu Gabriel-Dănuț Mocanu Andreea Veronica Botezatu Dediu Elisabeta Botez In the context of the increasing lactation problems among breastfeeding women, the development of a healthy lifestyle is needed. Different variants of pork, turkey, and beef meatballs, with added lemon balm (Melissa officinalis L.) and wild thyme (Thymus serpyllum ...
Source: Molecules - June 18, 2022 Category: Chemistry Authors: Luiza-Andreea T ănase (Butnariu) Oana-Viorela Nistor Doina-Georgeta Andronoiu Gabriel-D ănuț Mocanu Andreea Veronica Botezatu Dediu Elisabeta Botez Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3888: Discovery of Novel Coumarin Derivatives as Potential Dual Inhibitors against & alpha;-Glucosidase and & alpha;-Amylase for the Management of Post-Prandial Hyperglycemia via Molecular Modelling Approaches
Molecules, Vol. 27, Pages 3888: Discovery of Novel Coumarin Derivatives as Potential Dual Inhibitors against α-Glucosidase and α-Amylase for the Management of Post-Prandial Hyperglycemia via Molecular Modelling Approaches Molecules doi: 10.3390/molecules27123888 Authors: Shashank M. Patil Reshma Mary Martiz A. M. Satish Abdullah M. Shbeer Mohammed Ageel Mohammed Al-Ghorbani Lakshmi Ranganatha V. Saravanan Parameswaran Ramith Ramu Coumarin derivatives are proven for their therapeutic uses in several human diseases and disorders such as inflammation, neurodegenerative disorders, ca...
Source: Molecules - June 17, 2022 Category: Chemistry Authors: Shashank M. Patil Reshma Mary Martiz A. M. Satish Abdullah M. Shbeer Mohammed Ageel Mohammed Al-Ghorbani Lakshmi Ranganatha V. Saravanan Parameswaran Ramith Ramu Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3872: Anticancer Cytotoxic Activity of Bispidine Derivatives Associated with the Increasing Catabolism of Polyamines
i Dmitry D. Zhdanov Polyamine (PA) catabolism is often reduced in cancer cells. The activation of this metabolic pathway produces cytotoxic substances that might cause apoptosis in cancer cells. Chemical compounds able to restore the level of PA catabolism in tumors could become potential antineoplastic agents. The search for activators of PA catabolism among bicyclononan-9-ones is a promising strategy for drug development. The aim of the study was to evaluate the biological activity of new 3,7-diazabicyclo[3.3.1]nonan-9-one derivatives that have antiproliferative properties by accelerating PA catabolism. Eight bispi...
Source: Molecules - June 16, 2022 Category: Chemistry Authors: Ekaterina V. Neborak Altynay B. Kaldybayeva Lylia Bey Aigul Y. Malmakova Anna S. Tveritinova Abdullah Hilal Valentina K. Yu Maria V. Ploskonos Marina V. Komarova Enzo Agostinelli Dmitry D. Zhdanov Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3866: Repositioning of Quinazolinedione-Based Compounds on Soluble Epoxide Hydrolase (sEH) through 3D Structure-Based Pharmacophore Model-Driven Investigation
runo Giuseppe Bifulco The development of new bioactive compounds represents one of the main purposes of the drug discovery process. Various tools can be employed to identify new drug candidates against pharmacologically relevant biological targets, and the search for new approaches and methodologies often represents a critical issue. In this context, in silico drug repositioning procedures are required even more in order to re-evaluate compounds that already showed poor biological results against a specific biological target. 3D structure-based pharmacophoric models, usually built for specific targets to accelerate t...
Source: Molecules - June 16, 2022 Category: Chemistry Authors: Erica Gazzillo Stefania Terracciano Dafne Ruggiero Marianna Potenza Maria Giovanna Chini Gianluigi Lauro Katrin Fischer Robert Klaus Hofstetter Assunta Giordano Oliver Werz Ines Bruno Giuseppe Bifulco Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3825: Discovery of GSK3 & beta; Inhibitors through In Silico Prediction-and-Experiment Cycling Strategy, and Biological Evaluation
In this study, strong inhibitors designed to inhibit the GSK3β enzyme were discovered through SBVS. Our study provides structural insights into the binding mode of the inhibitors for further lead optimization.
Source: Molecules - June 14, 2022 Category: Chemistry Authors: Yuno Lee Sae-Bom Yoon Hyowon Hong Hyun Young Kim Daeyoung Jung Byoung-San Moon Woo-Kyu Park Sunkyung Lee Hyukjin Kwon Jihyeong Park Heeyeong Cho Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3762: In Vitro Phytobiological Investigation of Bioactive Secondary Metabolites from the Malus domestica-Derived Endophytic Fungus Aspergillus tubingensis Strain AN103
In this study, 25 endophytic fungal isolates associated with Malus domestica were isolated, grown, and fermented on a solid rice medium. Subsequently, their ethyl acetate crude extracts were pretested for biological activity. One endophytic fungal isolate demonstrated the highest activity and was chosen for further investigation. Based on its phenotypic, ITS ribosomal gene sequences, and phylogenetic characterization, this isolate was identified as Aspergillus tubingensis strain AN103 with the accession number (KR184138). Chemical investigations of its fermented cultures yielded four compounds: Pyranonigrin A ...
Source: Molecules - June 11, 2022 Category: Chemistry Authors: Hassan Mohamed Weaam Ebrahim Mona El-Neketi Mohamed F. Awad Huaiyuan Zhang Yao Zhang Yuanda Song Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3737: Neuroprotective Effect of Caffeine in Alzheimer & rsquo;s Disease
Molecules, Vol. 27, Pages 3737: Neuroprotective Effect of Caffeine in Alzheimer’s Disease Molecules doi: 10.3390/molecules27123737 Authors: Y Mukish M Yelanchezian Henry J. Waldvogel Richard L. M. Faull Andrea Kwakowsky Alzheimer’s disease (AD) is the leading cause of dementia, predicted to be the most significant health burden of the 21st century, with an estimated 131.5 million dementia patients by the year 2050. This review aims to provide an overview of the effect of caffeine on AD and cognition by summarizing relevant research conducted on this topic. We searched the Web of Scienc...
Source: Molecules - June 10, 2022 Category: Chemistry Authors: Y Mukish M Yelanchezian Henry J. Waldvogel Richard L. M. Faull Andrea Kwakowsky Tags: Review Source Type: research

Molecules, Vol. 27, Pages 3711: CRFalign: A Sequence-Structure Alignment of Proteins Based on a Combination of HMM-HMM Comparison and Conditional Random Fields
ooyoung Lee Sequence–structure alignment for protein sequences is an important task for the template-based modeling of 3D structures of proteins. Building a reliable sequence–structure alignment is a challenging problem, especially for remote homologue target proteins. We built a method of sequence–structure alignment called CRFalign, which improves upon a base alignment model based on HMM-HMM comparison by employing pairwise conditional random fields in combination with nonlinear scoring functions of structural and sequence features. Nonlinear scoring part is implemented by a ...
Source: Molecules - June 9, 2022 Category: Chemistry Authors: Sung Jong Lee Keehyoung Joo Sangjin Sim Juyong Lee In-Ho Lee Jooyoung Lee Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3637: The Fight against Infection and Pain: Devil & rsquo;s Claw (Harpagophytum procumbens) a Rich Source of Anti-Inflammatory Activity: 2011 & ndash;2022
Molecules, Vol. 27, Pages 3637: The Fight against Infection and Pain: Devil’s Claw (Harpagophytum procumbens) a Rich Source of Anti-Inflammatory Activity: 2011–2022 Molecules doi: 10.3390/molecules27113637 Authors: Nomagugu Gxaba Madira Coutlyne Manganyi Harpagophytum procumbens subsp. procumbens (Burch.) DC. ex Meisn. (Sesame seed Family—Pedaliaceae) is a popular medicinal plant known as Devil’s claw. It is predominantly distributed widely over southern Africa. Its impressive reputation is embedded in its traditional uses as an indigenous herbal plant for the treat...
Source: Molecules - June 6, 2022 Category: Chemistry Authors: Nomagugu Gxaba Madira Coutlyne Manganyi Tags: Review Source Type: research

Molecules, Vol. 27, Pages 3623: Synthesis and Antiproliferative Activity of Novel Dehydroabietic Acid-Chalcone Hybrids
hanassopoulos Dehydroabietic Acid (DHA, 1) derivatives are known for their antiproliferative properties, among others. In the context of this work, DHA was initially modified to two key intermediates bearing a C18 methyl ester, a phenol moiety at C12, and an acetyl or formyl group at C13 position. These derivatives allowed us to synthesize a series of DHA-chalcone hybrids, suitable for structure–activity relationship studies (SARS), following their condensation with a variety of aryl-aldehydes and methyl ketones. The antiproliferative evaluation of the synthesized DHA-chalcone hybrids against three breast...
Source: Molecules - June 5, 2022 Category: Chemistry Authors: Sophia Grigoropoulou Dimitra Manou Antonia I. Antoniou Artemis Tsirogianni Carlo Siciliano Achilleas D. Theocharis Constantinos M. Athanassopoulos Tags: Article Source Type: research